1-(furan-3-carbonyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase编号: 851432
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(C(=O)c2cocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1cc[nH]2)C(=O)c1ccoc1
• InChI: InChI=1S/C16H17N5O3/c22-12-7-20(15-13-1-3-17-14(13)18-10-19-15)4-5-21(8-12)16(23)11-2-6-24-9-11/h1-3,6,9-10,12,22H,4-5,7-8H2,(H,17,18,19)
• InChIKey: PQSVVUOOYBSJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(furan-3-carbonyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• 别名: 1-(3-furoyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.511432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8282838
• LogD (pH = 7.4): 0.47006246
• Log P: 0.6565598
• 摩尔折射率: 87.9712 cm^3
• 极化性: 32.672222 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.41
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 2